(2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C75H95Br3N9O27P3 — CID 159902796

IUPAC(2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)O.C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OC1CCCCCC1.C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C28H37BrN3O9P.C27H35BrN3O9P.C20H23BrN3O9P/c1-19(27(35)39-21-10-6-3-2-4-7-11-21)31-42(37,41-22-12-8-5-9-13-22)38-18-24-23(33)16-25(40-24)32-17-20(14-15-29)26(34)30-28(32)36;1-18(26(34)38-20-9-5-2-3-6-10-20)30-41(36,40-21-11-7-4-8-12-21)37-17-23-22(32)15-24(39-23)31-16-19(13-14-28)25(33)29-27(31)35;1-12(19(27)28)23-34(30,33-14-5-3-2-4-6-14)31-11-16-15(25)9-17(32-16)24-10-13(7-8-21)18(26)22-20(24)29/h5,8-9,12-15,17,19,21,23-25,33H,2-4,6-7,10-11,16,18H2,1H3,(H,31,37)(H,30,34,36);4,7-8,11-14,16,18,20,22-24,32H,2-3,5-6,9-10,15,17H2,1H3,(H,30,36)(H,29,33,35);2-8,10,12,15-17,25H,9,11H2,1H3,(H,23,30)(H,27,28)(H,22,26,29)/b15-14+;14-13+;8-7+/t19-,23?,24?,25?,42?;18-,22?,23?,24?,41?;12-,15?,16?,17?,34?/m000/s1
InChIKeyNWEGSLFPRJBAAM-LTZVNKHYSA-N
MW1887.26 g/mol
LogP10.20
Rot. Bonds32

About (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

(2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 159902796) has the molecular formula C75H95Br3N9O27P3 and a molecular weight of 1887.26 g/mol. Its IUPAC name is (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID159902796
Molecular FormulaC75H95Br3N9O27P3
Molecular Weight1887.26 g/mol
Exact Mass1883.31
IUPAC Name(2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)O.C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OC1CCCCCC1.C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OC1CCCCCCC1
InChIInChI=1S/C28H37BrN3O9P.C27H35BrN3O9P.C20H23BrN3O9P/c1-19(27(35)39-21-10-6-3-2-4-7-11-21)31-42(37,41-22-12-8-5-9-13-22)38-18-24-23(33)16-25(40-24)32-17-20(14-15-29)26(34)30-28(32)36;1-18(26(34)38-20-9-5-2-3-6-10-20)30-41(36,40-21-11-7-4-8-12-21)37-17-23-22(32)15-24(39-23)31-16-19(13-14-28)25(33)29-27(31)35;1-12(19(27)28)23-34(30,33-14-5-3-2-4-6-14)31-11-16-15(25)9-17(32-16)24-10-13(7-8-21)18(26)22-20(24)29/h5,8-9,12-15,17,19,21,23-25,33H,2-4,6-7,10-11,16,18H2,1H3,(H,31,37)(H,30,34,36);4,7-8,11-14,16,18,20,22-24,32H,2-3,5-6,9-10,15,17H2,1H3,(H,30,36)(H,29,33,35);2-8,10,12,15-17,25H,9,11H2,1H3,(H,23,30)(H,27,28)(H,22,26,29)/b15-14+;14-13+;8-7+/t19-,23?,24?,25?,42?;18-,22?,23?,24?,41?;12-,15?,16?,17?,34?/m000/s1
InChIKeyNWEGSLFPRJBAAM-LTZVNKHYSA-N
XLogP10.20
TPSA485.54 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.26
LogP ≤ 510.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 90894599
cyclohexyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 134150815
benzyl 2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91554528
2,2-dimethylpropyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59853410
cyclooctyl (2S)-2-[[[5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-(1H-indol-2-yl)propanoate
CID 91102632
methyl (2S)-2-[[[(2R,3S,5R)-3-hydroxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134141072
benzyl (2S)-2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664004
methyl (2S)-2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 91514087
ethyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 134152322
methyl 2-[[[(3R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 59847729
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
methyl 2-[[[(2R,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 58664018

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 159902796) is (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)O.C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OC1CCCCCC1.C[C@H](NP(=O)(OCC1OC(n2cc(/C=C/Br)c(=O)[nH]c2=O)CC1O)Oc1ccccc1)C(=O)OC1CCCCCCC1.
What is the InChIKey of (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is NWEGSLFPRJBAAM-LTZVNKHYSA-N. The full InChI is InChI=1S/C28H37BrN3O9P.C27H35BrN3O9P.C20H23BrN3O9P/c1-19(27(35)39-21-10-6-3-2-4-7-11-21)31-42(37,41-22-12-8-5-9-13-22)38-18-24-23(33)16-25(40-24)32-17-20(14-15-29)26(34)30-28(32)36;1-18(26(34)38-20-9-5-2-3-6-10-20)30-41(36,40-21-11-7-4-8-12-21)37-17-23-22(32)15-24(39-23)31-16-19(13-14-28)25(33)29-27(31)35;1-12(19(27)28)23-34(30,33-14-5-3-2-4-6-14)31-11-16-15(25)9-17(32-16)24-10-13(7-8-21)18(26)22-20(24)29/h5,8-9,12-15,17,19,21,23-25,33H,2-4,6-7,10-11,16,18H2,1H3,(H,31,37)(H,30,34,36);4,7-8,11-14,16,18,20,22-24,32H,2-3,5-6,9-10,15,17H2,1H3,(H,30,36)(H,29,33,35);2-8,10,12,15-17,25H,9,11H2,1H3,(H,23,30)(H,27,28)(H,22,26,29)/b15-14+;14-13+;8-7+/t19-,23?,24?,25?,42?;18-,22?,23?,24?,41?;12-,15?,16?,17?,34?/m000/s1.
What are the key properties of (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
(2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1887.26 g/mol, XLogP of 10.20, 32 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid;cycloheptyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;cyclooctyl (2S)-2-[[[5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159902796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).